methyl 7-oxo-3-[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]-9-(propan-2-yloxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 606855
• Molecular Formular: C25H30N4O6
• Molecular Mass: 482.5289
• Monoisotopic Mass: 482.2165347
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1CN(C(=O)C1)Cc1ncccc1)CC2)OC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(CC2)C(=O)C1CN(C(=O)C1)Cc1ccccn1
• InChI: InChI=1S/C25H30N4O6/c1-16(2)35-20-13-22(31)29-11-10-27(9-7-19(29)23(20)25(33)34-3)24(32)17-12-21(30)28(14-17)15-18-6-4-5-8-26-18/h4-6,8,13,16-17H,7,9-12,14-15H2,1-3H3
• InChIKey: NDUVUEUEOVTMPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-oxo-3-[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]-9-(propan-2-yloxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 9-isopropoxy-7-oxo-3-[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 9-isopropoxy-7-oxo-3-{[5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinyl]carbonyl}-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.662095
• LogD (pH = 7.4): -0.64463603
• Log P: -0.6444085
• Molar Refractivity: 128.3087 cm^3
• Polarizability: 48.757183 Å^3
• Polar Surface Area: 109.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.39
• LOG S: -1.31
• Polar Surface Area: 111.04 Å^2
• Rotatable Bonds: 5